Interplay of the Intramolecular Water Vibrations and Hydrogen Bond in N-Methylacetamide-Water Complexes: Ab Initio Calculation Studies

Bulletin of the Korean chemical society

Minhaeng Cho¹  Joo-Hee Kim¹ 

关键词: Hydrogen bond;    Peptide vibration;    2D spectroscopy;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

The correlation between the water and N-methylacetamide (NMA) intramolecular vibrational frequencies andthe hydrogen-bond length in a variety of NMA-H2O and NMA-D2O complexes was investigated by carryingout ab initio calculations. As the hydrogen-bond length decreases, the frequencies of bending and stretching modes of the hydrogen-bonding water increases and decreases, respectively, and the amide I and II (III) mode frequencies of the NMA decreases and increases, respectively. In this paper, correlation maps among the amide (I, II, and III) modes of NMA and three intramolecular water modes are thus established, which in turn can be used as guidelines for interpreting two-dimensional vibrational spectra of aqueous NMA solutions.

【 授权许可】

Unknown